View source for Rep:Mod:lt921 organic

=Organic Synthesis Computational Experiment=
__TOC__
=Part 1: Cyclopentadiene and Taxol=
==Introduction==
==Conformational Analysis Using Molecular Mechanics==

{| class="wikitable"
|+ Table 1: Energies and Optimized Structures of Cyclopentadiene Dimers using MMFF94s
!!!Dimer A!! Dimer B
|-
|Model || <jmol><jmolApplet>

<color>white</color>
<size>250</size>
<script></script>
<uploadedFileContents>Lt912 Cyclopentadiene Dimer 1.mol</uploadedFileContents>

</jmolApplet></jmol>||
|-
|Total Bond Stretching Energy / kcal mol<sup>-1<sup>|| ||
|-
|Total Angle Bending Energy / kcal mol<sup>-1<sup>|| ||
|-
|Total Stretch Bending Energy / kcal mol<sup>-1<sup>|| ||
|-
|Total Torsional Energy / kcal mol<sup>-1<sup>|| ||
|-
|Total Out-of-Plane Bending Energy / kcal mol<sup>-1<sup> || ||
|-
|Total Van der Waals Energy / kcal mol<sup>-1<sup> || ||
|-
|Total Electrostatic Energy / kcal mol<sup>-1<sup> || ||

|-
|Total Energy / kcal mol<sup>-1<sup> || ||
|-

|}


ENERGY OF ISOMER 1 : 55.3731 kcal/mol - MMFF94

<jmol><jmolApplet>

<color>white</color>
<size>250</size>
<script></script>
<uploadedFileContents>Lt912 Cyclopentadiene Dimer 1.mol</uploadedFileContents>

</jmolApplet></jmol>


ENERGY OF ISOMER 2 : 
Total58.1908670 MMFF94s


<jmol><jmolApplet>

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<size>250</size>
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<uploadedFileContents>Cyclopentadiene Dimer 2.mol</uploadedFileContents>

</jmolApplet></jmol>